Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials
Abstract This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study...
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| Format: | Article |
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Nature Portfolio
2025-01-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-87466-x |
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| author | Mohammed El Amine Monir Abdelkarim Bendoukha Reguig M. A. Ghebouli K. Bouferrache Faisal Katib Alanazi M. Fatmi H. Bouandas |
| author_facet | Mohammed El Amine Monir Abdelkarim Bendoukha Reguig M. A. Ghebouli K. Bouferrache Faisal Katib Alanazi M. Fatmi H. Bouandas |
| author_sort | Mohammed El Amine Monir |
| collection | DOAJ |
| description | Abstract This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds X3FeO4 (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium. The calculated elastic constants confirm their stability in the cubic structure. The electronic characteristics calculated using the GGA and GGA + U approaches prove that all these compounds are semi-metallic with a wide band gap (EHM) and a high Curie temperature (TC). Furthermore, the magnetic moments of the studied compounds are calculated in order to claim their half-metallicity behavior. The p-d hybridization between the 3d-Fe and 2p-O states generates weak magnetic moments in the non-magnetic X and O sites, and decreases the Fe atomic moment relative to its free space charge of 4 µB. The thermal parameters including the thermal expansion coefficient, the heat capacity at constant volume and the Debye temperature were calculated for these compounds. |
| format | Article |
| id | doaj-art-95d37d2a2d954df3abfc7d9fb6fef36a |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-95d37d2a2d954df3abfc7d9fb6fef36a2025-01-26T12:28:21ZengNature PortfolioScientific Reports2045-23222025-01-0115111710.1038/s41598-025-87466-xStructural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materialsMohammed El Amine Monir0Abdelkarim Bendoukha Reguig1M. A. Ghebouli2K. Bouferrache3Faisal Katib Alanazi4M. Fatmi5H. Bouandas6Faculty of the Exact Sciences, Mustapha Stambouli University of MascaraFaculty of the Exact Sciences, Mustapha Stambouli University of MascaraResearch Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Department of Physics, Faculty of Sciences, University of Mohamed BoudiafDepartment of Physics, college of Sciences, Northern Border UniversityResearch Unit on Emerging Materials (RUEM), University Ferhat Abbas of Setif 1Applied Optics Laboratory, Institute of Optics and Precision MechanicsAbstract This prediction evaluates the different physical characteristics of magnetic materials X3FeO4 (X = Mg, Ca and Sr) by using density functional theory (DFT). The generalized gradient approximation (GGA) approach is chosen to define the exchange and correlation potential. The structural study of the compounds X3FeO4 (X = Mg, Ca and Sr) shows that the ferromagnetic phase is the more stable ground state, where all the parameters of the network are given at equilibrium. The calculated elastic constants confirm their stability in the cubic structure. The electronic characteristics calculated using the GGA and GGA + U approaches prove that all these compounds are semi-metallic with a wide band gap (EHM) and a high Curie temperature (TC). Furthermore, the magnetic moments of the studied compounds are calculated in order to claim their half-metallicity behavior. The p-d hybridization between the 3d-Fe and 2p-O states generates weak magnetic moments in the non-magnetic X and O sites, and decreases the Fe atomic moment relative to its free space charge of 4 µB. The thermal parameters including the thermal expansion coefficient, the heat capacity at constant volume and the Debye temperature were calculated for these compounds.https://doi.org/10.1038/s41598-025-87466-xX3FeO4 (X = mg, ca and Sr) compoundsElastic constantsHalf-metallic gapCurie temperatureMagnetic momentsGGA + U |
| spellingShingle | Mohammed El Amine Monir Abdelkarim Bendoukha Reguig M. A. Ghebouli K. Bouferrache Faisal Katib Alanazi M. Fatmi H. Bouandas Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials Scientific Reports X3FeO4 (X = mg, ca and Sr) compounds Elastic constants Half-metallic gap Curie temperature Magnetic moments GGA + U |
| title | Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials |
| title_full | Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials |
| title_fullStr | Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials |
| title_full_unstemmed | Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials |
| title_short | Structural, elastic, electronic, magnetic and thermal properties of X3FeO4 (X = mg, ca and Sr) materials |
| title_sort | structural elastic electronic magnetic and thermal properties of x3feo4 x mg ca and sr materials |
| topic | X3FeO4 (X = mg, ca and Sr) compounds Elastic constants Half-metallic gap Curie temperature Magnetic moments GGA + U |
| url | https://doi.org/10.1038/s41598-025-87466-x |
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